2-异氰酸基-4-甲基-1-苯基苯 | 918434-00-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-异氰酸基-4-甲基-1-苯基苯
• 英文名称: 2-Isocyanato-4-methyl-1,1'-biphenyl
• 英文别名: 2-isocyanato-4-methyl-1-phenylbenzene
• CAS: 918434-00-1
• 化学式: C₁₄H₁₁NO
• 分子量: 209.247
• InChiKey: AGCYXCUNIPMTLF-UHFFFAOYSA-N

物化性质

• 沸点：
  347.7±21.0 °C(Predicted)
• 密度：
  1.03±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  29.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-异氰酸基-4-甲基-1-苯基苯 在 三氟化硼乙醚 、 硝酸 、 镍 、 溶剂黄146 、 三乙胺 、 肼 作用下， 以 甲醇 为溶剂， 生成 trimethyl-[2-[(3-methyl-6-oxo-5H-phenanthridin-2-yl)amino]-2-oxoethyl]azanium;chloride
  参考文献：
  名称：

  Synthesis of substituted 5[H]phenanthridin-6-ones as potent poly(ADP-ribose)polymerase-1 (PARP1) inhibitors

  摘要：

  1-, 2-, 3-, 4-, 8-, or 10-Substituted 5(H)phenanthridin-6-ones were synthesized and found to be potent PARP1 inhibitors. Among the 28 compounds prepared. some showed not only low IC50 values (compound 1b, 10 nM) but also desirable water solubility characteristics. These properties, which are superior to the common PARP1 inhibitors such as benzamides and isoquinolin-1-ones, are essential for potential therapeutic usage. The variety of compounds allows SAR analysis of favored substituents and substituted positions on 5(H)phenanthridin-6-one ring. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00281-5
• 作为产物：
  描述：

  4-溴-3-硝基甲苯 在 四(三苯基膦)钯 、 镍 、 sodium carbonate 、 三乙胺 、 肼 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 20.0h， 生成 2-异氰酸基-4-甲基-1-苯基苯
  参考文献：
  名称：

  Synthesis of substituted 5[H]phenanthridin-6-ones as potent poly(ADP-ribose)polymerase-1 (PARP1) inhibitors

  摘要：

  1-, 2-, 3-, 4-, 8-, or 10-Substituted 5(H)phenanthridin-6-ones were synthesized and found to be potent PARP1 inhibitors. Among the 28 compounds prepared. some showed not only low IC50 values (compound 1b, 10 nM) but also desirable water solubility characteristics. These properties, which are superior to the common PARP1 inhibitors such as benzamides and isoquinolin-1-ones, are essential for potential therapeutic usage. The variety of compounds allows SAR analysis of favored substituents and substituted positions on 5(H)phenanthridin-6-one ring. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00281-5

文献信息

• [EN] DIAMIDE COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND ß2 ADRENERGIC RECEPTOR AGONIST ACTIVITY<br/>[FR] COMPOSES DIAMIDES AYANT UN ANTAGONISTE DU RECEPTEUR MUSCARINIQUE ET UNE ACTIVITE AGONISTE DES RECEPTEURS ADRENERGIQUES BETA2
  申请人：THERAVANCE INC

  公开号：WO2010123766A1

  公开（公告）日：2010-10-28

  This invention relates to a compound of formula I; or a pharmaceutically acceptable salt thereof. Such compounds possess both muscarinic receptor antagonist and β2 adrenergic receptor agonist activities. The invention also relates to pharmaceutical compositions comprising such compounds, processes and intermediates for preparing such compounds, and methods of using such compounds as bronchodilating agents to treat pulmonary disorders.

  这项发明涉及公式I的化合物；或其药学上可接受的盐。这些化合物具有毛细血管收缩受体拮抗剂和β2肾上腺素受体激动剂活性。该发明还涉及包含这些化合物的药物组合物、制备这些化合物的过程和中间体，以及将这些化合物用作支气管扩张剂治疗肺部疾病的方法。
• DIAMIDE COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA2 ADRENERGIC RECEPTOR AGONIST ACTIVITY
  申请人：Hughes Adam

  公开号：US20130137665A1

  公开（公告）日：2013-05-30

  This invention relates to a compound of formula I: or a pharmaceutically acceptable salt thereof. Such compounds possess both muscarinic receptor antagonist and β 2 adrenergic receptor agonist activities. The invention also relates to pharmaceutical compositions comprising such compounds, processes and intermediates for preparing such compounds, and methods of using such compounds as bronchodilating agents to treat pulmonary disorders.

  本发明涉及公式I的化合物或其药学上可接受的盐。此类化合物具有毒蕈碱受体拮抗剂和β2肾上腺素受体激动剂活性。本发明还涉及包含此类化合物的制药组合物，制备此类化合物的过程和中间体，以及将此类化合物用作支气管扩张剂治疗肺部疾病的方法。
• DIAMIDE COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA2 ADRENERGIC RECEPTOR AGONIST ACTIVITY
  申请人：Hughes Adam D.

  公开号：US20130331364A1

  公开（公告）日：2013-12-12

  This invention relates to a compound of formula I: or a pharmaceutically acceptable salt thereof. Such compounds possess both muscarinic receptor antagonist and β 2 adrenergic receptor agonist activities. The invention also relates to pharmaceutical compositions comprising such compounds, processes and intermediates for preparing such compounds, and methods of using such compounds as bronchodilating agents to treat pulmonary disorders.

  本发明涉及化合物I的公式：或其药学上可接受的盐。这些化合物具有毒蕈碱受体拮抗剂和β2肾上腺素受体激动剂活性。本发明还涉及包含这些化合物的制药组合物，制备这些化合物的方法和中间体，以及将这些化合物用作支气管扩张剂治疗肺部疾病的方法。
• DIAMIDE COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA 2 ADRENERGIC RECEPTOR AGONIST ACTIVITY
  申请人：Theravance Respiratory Company, LLC

  公开号：EP3210981A1

  公开（公告）日：2017-08-30

  This invention relates to a compound of formula I: or a pharmaceutically acceptable salt thereof. Such compounds possess both muscarinic receptor antagonist and β2 adrenergic receptor agonist activities. The invention also relates to pharmaceutical compositions comprising such compounds, processes and intermediates for preparing such compounds, and methods of using such compounds as bronchodilating agents to treat pulmonary disorders.

  本发明涉及一种式 I 的化合物： 或其药学上可接受的盐。此类化合物同时具有毒蕈碱受体拮抗剂和β2肾上腺素能受体激动剂活性。本发明还涉及包含此类化合物的药物组合物、制备此类化合物的工艺和中间体，以及使用此类化合物作为支气管扩张剂治疗肺部疾病的方法。
• Diamide compounds having muscarinic receptor antagonis and beta2 adrenergic receptor agonist activity
  申请人：Theravance Respiratory Company, LLC

  公开号：US10138220B1

  公开（公告）日：2018-11-27

  The invention relates to a pharmaceutical composition comprising an isotonic aqueous solution comprising from about 0.05 μg/mL to about 10 mg/mL of a compound of formula I: or a pharmaceutically acceptable salt thereof.

  本发明涉及一种药物组合物，它包含一种等渗水溶液，其中含有约 0.05 μg/mL 至约 10 mg/mL 的式 I 化合物： 或其药学上可接受的盐。